CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193795 (2536340)

Formula C₂₃H₁₈F₄N₄O₃

MW 474.42

InChIKey QXWLVXHXXLUJHW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.244

PSA 81.91

MR 115.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.07694

PM7_Total_Energy_ev -6560.29859

PM7_Electronic_Energy_ev -53162.97457

PM7_Dipole_Debye 4.67067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 413.69

PM7_COSMO_Volue_cubic_ang 521.1

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.3845

PM7_Electronigativity_ev 5.3845

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.6309129931120854

OPENEYE_Name 3-[4-(3-fluorophenyl)-3-methyl-phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one

SMILES c1cc(cc(c1)F)c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Fc1cccc(c1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C23H18F4N4O3/c1-13-10-16(6-7-17(13)14-4-3-5-15(24)11-14)34-20-18(23(25,26)27)8-9-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C23H18F4N4O3/c1-13-10-16(6-7-17(13)14-4-3-5-15(24)11-14)34-20-18(23(25,26)27)8-9-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)

AuxInfo 1/1/N:20,21,1,2,5,4,3,13,14,7,6,22,10,8,12,11,9,15,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3s8;s7d9;s4d7;d5s6;;d13;s13;d15;s16;;;s10;;s18;s15;d18;s19s24;s14s17s22;s18s19s21;d17;d19;s11s16;s12;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:8.2439,2.7395,0;7.375,2.2445,0;4.1283,2.3755,0;3.257,1.8742,0;8.2468,3.7447,0;6.5119,3.7497,0;4.1223,.3704,0;6.5089,2.7445,0;4.9921,1.8717,0;4.9936,.8717,0;3.2496,.869,0;7.3808,4.2549,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;5.8596,.3717,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;7.3837,5.2549,0;1,-1,0;-1,-1,0;0,-2,0;8.6758,2.4876,0;7.3735,1.7445,0;4.1297,2.8755,0;2.8251,2.1261,0;8.6813,3.9921,0;6.0788,3.9997,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.6096,-.0613,0;6.1096,.8047,0;6.2926,.1217,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5193795

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193795.sdf

Formula	C₂₃H₁₈F₄N₄O₃
MW	474.42
InChIKey	QXWLVXHXXLUJHW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.244
PSA	81.91
MR	115.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.07694
PM7_Total_Energy_ev	-6560.29859
PM7_Electronic_Energy_ev	-53162.97457
PM7_Dipole_Debye	4.67067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	413.69
PM7_COSMO_Volue_cubic_ang	521.1
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.3845
PM7_Electronigativity_ev	5.3845
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.6309129931120854
OPENEYE_Name	3-[4-(3-fluorophenyl)-3-methyl-phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(cc(c1)F)c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Fc1cccc(c1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H18F4N4O3/c1-13-10-16(6-7-17(13)14-4-3-5-15(24)11-14)34-20-18(23(25,26)27)8-9-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C23H18F4N4O3/c1-13-10-16(6-7-17(13)14-4-3-5-15(24)11-14)34-20-18(23(25,26)27)8-9-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)
AuxInfo	1/1/N:20,21,1,2,5,4,3,13,14,7,6,22,10,8,12,11,9,15,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3s8;s7d9;s4d7;d5s6;;d13;s13;d15;s16;;;s10;;s18;s15;d18;s19s24;s14s17s22;s18s19s21;d17;d19;s11s16;s12;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:8.2439,2.7395,0;7.375,2.2445,0;4.1283,2.3755,0;3.257,1.8742,0;8.2468,3.7447,0;6.5119,3.7497,0;4.1223,.3704,0;6.5089,2.7445,0;4.9921,1.8717,0;4.9936,.8717,0;3.2496,.869,0;7.3808,4.2549,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;5.8596,.3717,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;7.3837,5.2549,0;1,-1,0;-1,-1,0;0,-2,0;8.6758,2.4876,0;7.3735,1.7445,0;4.1297,2.8755,0;2.8251,2.1261,0;8.6813,3.9921,0;6.0788,3.9997,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.6096,-.0613,0;6.1096,.8047,0;6.2926,.1217,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5193795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193795.sdf